title               =  BH4
cpp                 =  /usr/bin/cpp
define              =  -DFLEXIBLE
constraints         =  none
integrator          =  steep
;integrator          =  cg
;integrator          =  l-bfgs
dt                  =  0.002    ; ps !
nsteps              =  100
nstlist             =  10
ns_type             =  grid
rlist               =  1.0
rcoulomb            =  1.0
rvdw                =  1.0
pbc                 = xyz
coulombtype         = pme
;
;       Energy minimizing stuff
;
emtol               =  0.000001
emstep              =  0.01